Convergence analysis

This module contains building blocks that perform a specific convergence analysis. They typically operate on lists of raw data and run estimators on these data sets.

API Reference

This submodule includes these convergence functions:

alchemlyb.convergence.forward_backward_convergence(df_list, estimator='mbar', num=10)

Forward and backward convergence of the free energy estimate.

Generate the free energy estimate as a function of time in both directions, with the specified number of equally spaced points in the time. For example, setting num to 10 would give the forward convergence which is the free energy estimate from the first 10%, 20%, 30%, … of the data. The Backward would give the estimate from the last 10%, 20%, 30%, … of the data.

Parameters

  • df_list (list) – List of DataFrame of either dHdl or u_nk.

  • estimator ({'mbar', 'bar', 'ti'}) – Name of the estimators.

  • num (int) – The number of time points.

Returns

The DataFrame with convergence data.

    Forward  Forward_Error  Backward  Backward_Error  data_fraction
0  3.016442       0.052748  3.065176        0.051036            0.1
1  3.078106       0.037170  3.078567        0.036640            0.2
2  3.072561       0.030186  3.047357        0.029775            0.3
3  3.048325       0.026070  3.057527        0.025743            0.4
4  3.049769       0.023359  3.037454        0.023001            0.5
5  3.034078       0.021260  3.040484        0.021075            0.6
6  3.043274       0.019642  3.032495        0.019517            0.7
7  3.035460       0.018340  3.036670        0.018261            0.8
8  3.042032       0.017319  3.046597        0.017233            0.9
9  3.044149       0.016405  3.044385        0.016402            1.0

Return type

DataFrame

New in version 0.6.0.